PHYSICAL REVIEW B 102, 205128 (2020)

Enhancement of the transverse thermoelectric conductivity originating from stationary

points in nodal lines
*
Susumu Minami
Department of Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-0033, Japan;
Nanomaterials Research Institute, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan;
and Center for Emergence Matter Science, RIKEN, Hirosawa, Wako, Saitama 351-0198, Japan

†
Fumiyuki Ishii
Nanomaterials Research Institute, Kanazawa University, Kakuma, Kanazawa 920-1192, Japan
and Center for Emergence Matter Science, RIKEN, Hirosawa, Wako, Saitama 351-0198, Japan

Motoaki Hirayama
Center for Emergence Matter Science, RIKEN, Hirosawa, Wako, Saitama 351-0198, Japan

Takuya Nomoto
Department of Applied Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

Takashi Koretsune
Department of Physics, Tohoku University, Sendai, Miyagi 980-8578, Japan

Ryotaro Arita
Center for Emergence Matter Science, RIKEN, Hirosawa, Wako, Saitama 351-0198, Japan
and Department of Applied Physics, The University of Tokyo, Hongo, Bunkyo-ku, Tokyo 113-8656, Japan

(Received 14 September 2020; revised 2 November 2020; accepted 3 November 2020; published 23 November 2020)

Motivated by the recent discovery of a large anomalous Nernst effect in Co2 MnGa, Fe3 X (X =Al, Ga) and
Co3 Sn2 S2 , we performed a first-principles study to clarify the origin of the enhancement of the transverse
thermoelectric conductivity αi j in these ferromagnets. The intrinsic contribution to αi j can be understood in
terms of the Berry curvature  around the Fermi level, and  is singularly large along nodal lines (which are
gapless in the absence of the spin-orbit coupling) in the Brillouin zone. We find that not only the Weyl points but
also stationary points in the energy dispersion of the nodal lines play a crucial role. The stationary points make
sharp peaks in the density of states projected onto the nodal line, clearly identifying the characteristic Fermi
energies at which αi j is most dramatically enhanced. We also find that αi j /T breaks the Mott relation and show
a peculiar temperature dependence at these energies. The present results suggest that the stationary points will
give us a useful guiding principle to design magnets showing a large anomalous Nernst effect.

DOI: 10.1103/PhysRevB.102.205128

I. INTRODUCTION induced by a longitudinal temperature gradient. This phe-

nomenon is a TE counterpart of the anomalous Hall effect
In solids, a temperature gradient ∇T and an external elec-
(AHE) and called the anomalous Nernst effect (ANE) [1–3].
tric field E give rise to a charge current J, given as
Recently, the ANE has attracted renewed interest. It can
J = σ̂ E + α̂(−∇T ), (1) be exploited in developing high-efficiency energy-harvesting
devices with a simple lateral structure, high flexibility, and low
where σ̂ and α̂ are the electric conductivity tensor and ther- production cost [4,5]. Experimental and theoretical studies of
moelectric (TE) tensor, respectively. When J is absent, Eq. (1) AHE [6–17] and ANE [18–39] have been reported in a variety
tells us that a temperature gradient generates a voltage as of magnetic materials. Among them, Co2 MnGa [18,19], Fe3 X
E = Ŝ(∇T ), (X =Al, Ga) [20], and Co3 Sn2 S2 [21–23] are of particular
interest due to their huge anomalous transverse transport and
−1
where Ŝ = σ̂ α̂. In ferromagnets, off-diagonal elements of less entangled low-energy electronic structure.
σ̂ and α̂ are generally finite, so that a transverse voltage is In fact, if the band dispersion around the Fermi level EF
is not very complicated, there is an intriguing possibility
to design a giant ANE. This is because the transverse TE
*
susumu.minami@phys.s.u-tokyo.ac.jp conductivity is directly related to the Berry curvature  of
† the low-energy bands, which can be calculated from first
fishii@mail.kanazawa-u.ac.jp

2469-9950/2020/102(20)/205128(9) 205128-1 ©2020 American Physical Society

SUSUMU MINAMI et al. PHYSICAL REVIEW B 102, 205128 (2020)

principles accurately [3]: TABLE I. Space group, lattice constants a and c, and Curie
 temperature TC of each material. Our calculations were performed
e2 dk  using the experimental lattice constants.
σi j (T, μ) = −εi jl m,l (k) f (εmk ), (2)
h̄ (2π )3 m
   M Space group a, c (Å) TC (K)
1 ε−μ ∂f
αi j (T, μ) = − dεσi j (0, ε) − , (3) 5.77a 694b
e T ∂ε Co2 MnGa F m3̄m
Co3 Sn2 S2 R3̄m a = 5.36, c = 13.17c 177d
where εi jl , e, h̄, ε, f , μ are the antisymmetric tensor, elemen- Fe3 Al F m3̄m 5.79e 760e
tary charge with a negative sign, the reduced Planck constant, a
Reference [18].
the band energy, the Fermi-Dirac distribution function with b
Reference [70].
band index m and wave vector k, and the chemical potential, c
Reference [21].
respectively. The Berry curvature for the mth band is given as d
Reference [71].
 vmm ,i (k)vm m, j (k)
e
Reference [72].
m,l (k) = −2εi jl Im , (4)
m =m
[εm (k) − εm (k)]2
where kB is the Boltzmann constant. Thus, for many materials,
where vmm ,i denotes the matrix elements of the velocity oper- αi j /T is a constant at T → 0. However, recently, it was found
ator along the i direction, respectively. that αi j /T diverges at low temperatures in several ferromag-
In nonrelativistic calculation, we generally find many nodal nets which exhibit a large ANE [1,18,20–22,24,25]. We show
lines in the Brillouin zone. The nodal line is a one-dimensional that this peculiar behavior can be understood in terms of DNL :
topological degeneracy where the energy gap closes [40–48]. The energy dependence of σi j (0, ε) is singular at ε = EVHS
The spin-orbit coupling (SOC) opens a small gap along these where DNL has a sharp peak. There, the Sommerfeld expan-
nodal lines, and the Berry curvature is singularly large there sion does not work even at low temperatures. We show that
because the energy difference |εm − εm | is small [see Eq. (4)]. the Mott relation is, indeed, violated for Co2 MnGa, Fe3 Al,
In particular, the Berry curvature diverges at the Weyl points, and Co3 Sn2 S2 when μ is close to EVHS and the transverse TE
at which the band crossing survives even in the presence of conductivity is strongly enhanced.
the SOC. Therefore, the existence of the nodal lines and, es-
pecially, the Weyl points around EF has been considered to be II. COMPUTATIONAL DETAILS
critically important for realizing large anomalous transverse
transport. Indeed, the role of various topological objects such We conducted first-principles calculations based on the
as the type-II Weyl point [49] and the Hopf link of nodal noncollinear density functional theory (DFT) [64] with the
lines has been extensively studied for Heusler ferromagnets OPENMX code [65]. DFT calculations are performed through
[16–20,29,50–52], Co3 Sn2 S2 [21–23], and other ferromagnets the exchange-correlation functional within the generalized
[53–56]. However, there is no established general guiding gradient approximation and norm-conserving pseudopoten-
principle to design magnets showing a large ANE. tials [66]. The SOC is included by using total angular
In this paper, we propose that stationary points in the en- momentum dependent pseudopotentials [67]. The wave func-
ergy dispersion of nodal lines play a crucial role to determine tions are expanded by a linear combination of multiple
the best energy for μ at which the ANE is most dramatically pseudoatomic orbitals [68]. A set of pseudoatomic orbital
enhanced. The nodal lines are one-dimensional objects in the bases was specified as Al7.0-s3p3d1, S7.0-s3p3d1, Mn6.0-
Brillouin zone, so that the stationary points make sharp peaks s3p3d3, Fe6.0-s3p3d3, Co6.0-s3p3d3, Ga7.0-s3p3d3, and
in the density of states (DOS) projected onto the nodal lines: Sn7.0-s3p3d1, where the number after each element stands
for the radial cutoff in bohrs and the integer after s, p, d

DNL (ε) = δ(ε − εnk ), indicates the radial multiplicity of each angular momentum
n,k∈kNL
component. The cutoff energy for a charge density of 800 Ry
and a k-point mesh of 35 × 35 × 35 were used. The nodal
where n is the band index and kNL specifies the positions lines were obtained by monitoring the degeneracy of eigen-
of the nodal lines. Based on first-principles calculations for values in the momentum space based on electronic structure
Co2 MnGa, Fe3 Al, and Co3 Sn2 S2 , we show that there is a clear without SOC [69]. Table I shows the space group, lattice
one-to-one correspondence between the “Van Hove singular- constant, and Curie temperature of each material. The lattice
ities” in DNL (ε = EVHS ) and the energy for μ at which the constants of each material refer to the experimental ones as
transverse TE conductivity is enhanced. listed in Table I.
When μ is located at EVHS , we can also find a break- From the Bloch states obtained in the DFT calculation, a
down of the Mott relation as a prominent indication of the Wannier basis set was constructed by using the WANNIER90
enhancement of the transverse TE conductivity. The Mott code [73]. The basis was composed of (s, p)-character orbitals
relation is derived by using the Sommerfeld expansion for localized at the Al and S sites, d-character orbitals at the Co,
Eq. (3), which is usually valid at sufficiently low temperatures Mn, and Fe sites, and p-character orbitals at the Ga and Sn
[32,33,57–63]: sites. Therefore, we consider 36 orbitals/f.u. for Co2 MnGa,
 62 orbitals/f.u. for Co3 Sn2 S2 , and 38 orbitals/f.u. for Fe3 Al,
π 2 kB2 T dσi j (0, ε)  including the spin multiplicity. These sets were extracted from
αi j (T, μ) = −  ,
3|e| dε ε=EF 194, 102, and 92 bands in energy windows ranging from −20

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ENHANCEMENT OF THE TRANSVERSE THERMOELECTRIC … PHYSICAL REVIEW B 102, 205128 (2020)

to +50, −15 to +40, and −15 to +50 eV for Co3 Sn2 S2 ,

Co2 MnGa, and Fe3 Al, respectively.
The anomalous Hall conductivity [Eq. (2)] and the anoma-
lous transverse TE conductivity [Eq. (3)] at finite temperature
were computed with the WANNIER90 code using a k-point
mesh of 100 × 100 × 100 and, additionally, an adaptive mesh
of 3 × 3 × 3 for regions with large n,l .

III. RESULTS AND DISCUSSION

A. Enhancement of transverse thermoelectric conductivity
and violation of the Mott relation
Let us first discuss how the Van Hove singularities in
DNL cause the enhancement of the transverse TE conductivity
and breakdown of the Mott relation. Equation (3) can be
rewritten as [1]

kB ∂σi j
αi j = dε s(ε, T ), (5)
e ∂ε
∂σi j 
= εi jl n,l (k)δ(ε − εnk ), (6)
∂ε
nk
s = − f ln( f ) − (1 − f ) ln(1 − f ), (7)
where s(ε, T ) is the entropy density.
For Eq. (6), let us introduce the following approximation:
In the presence of the SOC, the absolute value of the Berry
curvature n,l (k) is large at k where the effect of the SOC
on εnk is prominent. Thus, |n,l (k)| takes a large value on
nodal lines in the nonrelativistic calculation for which the SO,n
FIG. 1. Schematic of (a) DNL (ε) without SOC and (b) DNL and
SOC opens a gap. Suppose that the nth and (n + 1)th bands −DNL
SO,n+1
with SOC and DNL − DNL
SO,n SO,n+1
in Eq (10).
make nodal lines (at k ∈ kNL ) in the absence of the SOC, and
consider the density of states DNL (ε) for these band crossing
points. The SOC splits DNL (ε) into the DOSs for the nth band as shown in Fig. 1(b). Since snk takes a maximum around
SO,n
[DNL (ε)] and (n + 1)th band [DNL
SO,n+1
(ε)]. Since |n,l (k)| is ε = EF , we see that αi j will be enhanced when EVHS SO,n
= EF
small at ordinary k points that are not on the nodal lines (i.e., [see Eq. (5)].
k∈/ kNL ), As we have seen in Eq. (10), ∂σi j /∂ε is approximately pro-
SO,n SO,n+1
portional to the difference between DNL (ε) and DNL (ε)
∂σi j
∼ nNL (ε)DNLSO,n
(ε) + n+1 SO,n+1
NL (ε)DNL (ε). (8) [see Fig. 1(b)]. Thus, we expect that αi j takes its maximum
∂ε SO,n SO,n+1 SO,n SO,n+1
or minimum at EVHS (EVHS ) in DNL (ε) [DNL (ε)]. On
Here, nNL (ε) denotes the averaged value of the Berry curva- the other hand, EVHS in DNL (ε) is located between those in
ture on the nodal line, SO,n
DNL (ε) and DNLSO,n+1
(ε). Therefore, EVHS in DNL (ε) is ex-
  pected to reside between the minimum and maximum in αi j .
nNL (ε) = n,l (k)δ(ε − εnk )/ δ(ε − εnk ). (9)
Namely, EVHS in DNL (ε) corresponds to the “inflection point”
k∈kNL k∈kNL
in αi j and gives crucial information to identify the chemical
When k is on the nodal line formed by the nth and potential at which αi j is substantially enhanced.
(n + 1)th bands, the contribution of m = n, m = n + 1 pre- We can further show that if DNL SO,n
or DNLSO,n+1
has a log-
vails in Eq. (4) for n,l (k) since the factor of 1/(εnk − εn+1k )2 arithmic singularity at ε = EVHS and EVHS = EF , αi j /T =
is dominantly large. Similarly, for n+1,l (k), the contribution c1 ln T + c2 . Similarly, if DNL
SO,n
(ε) or DNL SO,n+1
(ε) is propor-
of m = n + 1, m = n is dominant. Thus, if we assume εnk ∼ tional to (ε − EVHS ) , α/T = c3 T . Here, c1 , c2 , and c3 are
m m
εn+1k , then nNL (ε) ∼ −n+1 NL (ε), and Eq. (8) can be further constants which do not depend on T . In Ref. [18], it was
approximated as proposed that when the Weyl fermions reside close to the
∂σi j  SO,n  Lifshitz transition from type I to type II, ∂σi j /∂ε has a loga-
∼ nNL (ε) DNL (ε) − DNLSO,n+1
(ε) . (10) rithmic divergence, which leads to a quantum critical behavior
∂ε
of the transverse TE conductivity. Our present discussion is a
We illustrate a schematic of DNL with and without SOC in
generalization of this result.
Fig. 1. Since DNL is essentially the DOS of one-dimensional
objects, it has sharp peaks (Van Hove singularities) at the
energies of stationary points (i.e., ε = EVHS ) in the nodal B. Magnetic Weyl semimetal Co3 Sn2 S2
SO,n
lines, as shown in Fig. 1(a). In the presence of the SOC, DNL Let us now look into the first-principles calculation for
and DNL SO,n+1
also have sharp peaks at ε = EVHS , EVHS ,
SO,n SO,n+1
the magnetic Weyl semimetal Co3 Sn2 S2 , which has a simple

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SUSUMU MINAMI et al. PHYSICAL REVIEW B 102, 205128 (2020)

300 1.5

200

cm-1)
100 1
E (meV)

-1
0

(103
-100 0.5

xy
-200

-300 0
W U L -150 -100 -50 0 50 100 150
E (meV)
4 4
30K X
50K
Z
(10 AK m )
(10 AK m )

100K
-1

Y
-1

2 2
-2
-2

0 150 150
-2

-2

-2 100 100
xy/T

xy/T

-2 -110 (meV)
12 (meV)
-4 64 (meV) 50 50

E (meV)

E (eV)
152 (meV)
-4
-150 -100 -50 0 50 100 150 50 100 500
E (meV) T (K) 0 0

FIG. 2. (a) Band structure of Co3 Sn2 S2 . Pink and cyan lines -50 -50
correspond to the majority and minority spin bands computed with-
out SOC. Dashed lines show the band calculated including SOC. -100 -100
The denoted majority bands 1 and 2 make the nodal line. (b) μ 0 0.4 0.8 1.2 0 0.5 1
dependence of σxy at 0 K. (c) μ dependence of αxy /T . Solid, dotted, (1/Ang.) DNL (arb. units)
and dash-dotted lines are the results for T = 30, 50, and 100 K,
respectively. (d) T dependence of αxy /T . Lines with open triangles, FIG. 3. (a) Nodal line network of Co3 Sn2 S2 . The color bar cor-
open circles, open squares, and solid triangles correspond to the responds to the energy range from −100 to 140 meV. (b) Energy
results for μ = −110, 12, 64, and 152 meV, respectively. dispersion along the nodal line and (c) DNL for Co3 Sn2 S2 . The A and
A points are shown in (a).

electronic structure composed of Weyl points and a nodal one-to-one correspondence with the Van Hove singularities in
line near EF . Figure 2 shows the band structure, μ depen- DNL [Fig. 3(b)].
dence of σxy and αxy /T , and T dependence of αxy /T . The Figure 4 shows the μ dependence of DNL and DNL SO,n
,
obtained total magnetic moment is 0.9μB /f.u., so spin po- SO,n+1
DNL , and DNLSO,n
− DNL
SO,n+1
and αxy /T . In Fig. 4(a), we
larization per each Co atom is 0.3μB . The calculated σxy at SO,n
EF is 1093 −1 cm−1 , which is consistent with the previous see four sharp peaks in DNL . In Fig. 4(b), we plot DNL ,
theoretical calculation (1100 −1 cm−1 ) and the experimental −DNL , and DNL − DNL
SO,n+1 SO,n SO,n+1
and compare the energies of
value (1130 −1 cm−1 ) [21]. Figures 2(c) and 2(d) show that the Van Hove singularities EVHS . In Fig. 4(c), we see that the
αxy /T is enhanced and has a peculiar temperature dependence peaks in DNL SO,n
and −DNL SO,n+1
correspond to the energies at
at μ = −110, 12, 64 and 152 meV. Namely, αxy /T does not which αxy /T takes its maximum and minimum, respectively.
satisfy the Mott relation at these energies. These peaks originate from the Van Hove singularities, i.e.,
As is seen in Fig. 2(a), the low-energy electronic structure the stationary points in the energy dispersion of the nodal
of Co3 Sn2 S2 is very simple: Only the majority spin con- lines. We see that each EVHS in DNL is located between
SO,n+1 SO,n
tributes to the Fermi surface, and there is only one nodal line those in DNL and DNL . Therefore, each EVHS in DNL
formed by band 1 and band 2 in Fig. 2(a).
Let us next discuss the enhancement of αi j and the viola-
tion of the Mott relation in terms of the nodal line. In Fig. 3(a), TABLE II. One-to-one correspondence between the peaks in DNL
we show the nodal line in the Brillouin zone. We can see that and EIP in Co3 Sn2 S2 . EIP is estimated as an average of energy taking
+(−)
the “bandwidth” of the nodal line is about 240 meV, and the the maximum and minimum of αxy /T . αxy /T denotes the energy
nodal line appears on the high-symmetry planes. Figures 3(b) at which αxy /T takes its maximum (minimum) and deviates from the
and 3(c) show the energy dispersion along the nodal line (the Mott relation.
“nodal-line band”) and DNL for Co3 Sn2 S2 , respectively. We
+ −
chose the k path along the nodal line in Fig. 3(a), where the Peak DNL (meV) EIP (meV) αxy /T (meV) αxy /T (meV)
positions of A and A are indicated. Due to the symmetry of 1 126 118 84 152
the Brillouin zone, there are two periods of changes in the 2 62 36 12 60
Berry curvature in one loop of the nodal line. The nodal-line 3 3 −2 12 −16
band in Fig. 3(b) has one maximum, one minimum, and two 4 −88 −74 −108 −40
other stationary points. The energies of these points have a

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1 400 2
DOS (arb. units)

cm )
200 1.5

-1
E (meV)

3 -1
0 1

(10 xy
0 -200 0.5
1
-400 0
DOS (arb. units)

X W K -200 -150 -100 -50 0 50

E (meV)
8
0 30K

(10-2AK-2m-1)
50K
4 100K

-1 0
4 1
(10-2AK-2m-1)

xy/T
-4

DOS (arb. units)

2
-8
0 0 -150 -100 -50 0 50
E (meV)
-2
xy/T

-151(meV)

(10-2AK-2m-1)
8 -79(meV)
-4 -1 -62(meV)
-150 -100 -50 0 50 100 150 4 -6(meV)
E (meV) 20(meV)
0
FIG. 4. (a) μ dependence of DNL . Peaks 1, 2, 3, and 4 denote
xy/T

EVHS . Solid upward (downward) triangles show the maximum (min- -4

imum) of αxy /T . Each value of energies is tabulated in Table II. (b)
μ dependence of DNL with SOC. Solid, dashed, and dotted lines -8
SO,n
are DNL − DNL
SO,n+1 SO,n
, DNL , and −DNLSO,n+1
in Eq. (10), respectively. 50 100 500
T (K)
(c) μ dependence of αxy /T and DNL SO,n
− DNL
SO,n+1
. The solid line is the
results for T = 30 K. The dash-dotted line shows DNL SO,n
− DNLSO,n+1
. FIG. 5. (a) Band structure of Co2 MnGa. Pink and cyan lines
correspond to up- and down-spin bands computed without SOC.
Dashed lines show the band calculated with SOC. EF and μ for the
corresponds to the inflection point between the maximum and doped case are measured from the original Fermi level. The denoted
minimum in αxy /T . majority bands 1, 2, and 3 make the nodal lines. (b) Chemical poten-
In Table II, we compare the inflection point in αxy /T and tial dependence of σxy at 0 K. (c) Chemical potential dependence of
EVHS in DNL more explicitly. The energy of the inflection αxy /T . Solid, dotted, and dash-dotted lines are the results for T = 30,
point EIP is estimated by taking the average of the energies 50, and 100 K, respectively. The denoted numbers and superscripts
at which αxy /T takes its maximum and minimum and shows identify the peaks and maximum or minimum in αxy /T at which
the breakdown of the Mott relation. While there is some de- the Mott relation is violated, respectively. Each value of energies is
viation (∼10 meV) between these two characteristic energies, tabulated in Table III. (d) Temperature dependence of αxy /T . Lines
we see that peaks 1, 3, and 4 clearly correspond to EIP . As with open triangles, open circles, open squares, solid triangles, and
for the origin of the deviation, we should note that EVHS in solid circles correspond to the results for μ = −151, −79, −62, −6,
DNL is determined by a calculation without SOC. While the and +20 meV, respectively.
correspondence is not as clear for peak 2 (which is due to
the presence of the Weyl points at ∼60 meV [21]), we can
conclude that a divergence in DNL enhances αxy /T and causes C. Magnetic Weyl semimetal Co2 MnGa
the breakdown of the Mott relation. Next, let us investigate the case of another prototypical
While we have seen that αxy /T is always enhanced when magnetic Weyl semimetal Co2 MnGa, for which a large ANE
μ is located around peaks of DNL SO,n+1 SO,n
(DNL ), it is difficult to was recently discovered [18]. Figure 5 shows the band struc-
predict the absolute value of αxy /T by just looking at the value ture, μ dependence of σxy and αxy /T , and T dependence of
of DNL . For example, although peak 3 in DNL is higher than αxy /T . Here, we assume that the direction of the magnetiza-
peak 2 [Fig. 3(b)], the absolute value of αxy /T at 64 meV tion is parallel to the [001] axis. The total magnetic moment is
(which corresponds to peak 2) is larger than that at 12 meV estimated to be 4.2μB /f.u., while the local magnetic moments
(which corresponds to peak 3). This is because the average of Mn and Co are 2.9μB and 0.6μB /atom, respectively. The
nNL [Eq. (9)] in peak 2 is larger than that in peak 3. As calculated value of σxy at EF (1609 −1 cm−1 ) and the μ
mentioned above, it has been shown that there are Weyl points dependence of σxy [Fig. 5(b)] are consistent with the previous
at ∼60 meV, which generally make nNL larger [21]. study [18]. We see in Figs. 5(c) and 5(d) that there are several

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TABLE III. One-to-one correspondence between the peaks in

DNL and EIP in Co2 MnGa. EIP is estimated as an average of energy
+(−)
taking the maximum and minimum of αxy /T . αxy /T denotes the
energy at which αxy /T takes its maximum (minimum) and deviates
from the Mott relation.

+ −
Peak DNL (meV) EIP (meV) αxy /T (meV) αxy /T (meV)

1 17 6 −6 18
2 −68 −71 −80 −62
1 3 −85 −96 −112 −80
4 −140 −131 −150 −112
DOS (arb. units)

5 4 6 −6 18

0.5

we see that the bandwidth of this nodal line is about 180 meV,
and there are four Van Hove singularities (indicated as peaks
0 1, 2, 3, and 4) at 17, −58, −85, and −140 meV. We see that
-150 -120 -90 -60 -30 0 30 EVHS is located between open-circle and solid-triangle points
E (meV)
1 for which the Mott relation is violated. Interestingly, there is a
clear one-to-one correspondence between these EVHS and EIP
DOS (arb. units)

(see Table III) [74]. This result indicates that divergence in

DNL indeed characterizes the anomalous behavior of αxy .
0.5
It should be noted that there are type-II Weyl points whose
energies are close to peak 1. In the previous study based on
a model Hamiltonian [18], it was shown that αxy /T shows a
0 logarithmic divergence when the band dispersion around the
-10 0 10 20 30 40 50 Weyl points is flat and close to the transition between type I
E (meV)
and type II. This result is consistent with our present argument
FIG. 6. Nodal line network of Co2 MnGa formed by (a) bands 1 based on the divergence in DNL .
and 2 and (b) bands 2 and 3 in Fig. 5(a). The color bar corresponds to Next, let us look into the nodal line formed by bands 2
the energy range from −150 to 50 and −10 to 50 meV, respectively. and 3 shown in Figs. 6(b) and 6(d). The bandwidth of this
(c) and (d) DNL for the nodal line shown in (a) and (b). Peaks 1, 2, nodal line is just 60 meV, which is about one third of that
3, 4, and 5 denote EVHS in DNL . Solid upward (downward) triangles of the nodal line shown in Fig. 6(a). We see that there is a
shows the maximum (minimum) of αxy /T denoted in Fig. 5(c). peak in DNL [peak 5 in Fig. 6(d)] around 0 meV. This peak
corresponds to the anomaly in αxy /T at μ = −6 and 18 meV
(see Table III). While this nodal line was not discussed in
characteristic energies (20, −6, −62, −79 and −151 meV) for the previous study [18], our present result suggests that hole
μ at which the absolute value of αxy is significantly enhanced doping could be used to realize a large ANE in Co2 MnGa.
and the αxy /T show a peculiar T dependence (i.e., the Mott
relation is violated). As we will see below, these characteristic
energies can be understood in terms of the peaks in DNL . Note D. Ferromagnetic Heusler compound Fe3 Al
that since there are five peaks in DNL within a narrow energy Let us finally move on to the D03 -type Heusler compound
range, some of the maximum and minimum points in αxy /T Fe3 Al. Recently, a large ANE was discovered in Fe3 X (X =Al,
are degenerated. Ga), for which the nodal lines around the L point has been
As pointed out by previous studies [18,19,50], in the shown to play a crucial role [20]. In the following, we focus
low-energy band structure of Co2 MnGa, there are several on Fe3 Al and show that the enhancement of the transverse
topological objects such as the Hopf link of nodal lines TE conductivity and the violation of the Mott relation can be
and type-II Weyl points. On the other hand, we are interested understood in terms of EVHS .
in the stationary points in the dispersion of the nodal lines and Figure 7 shows the band structure, μ dependence of σxy and
the relation between their energies EVHS and the characteristic αxy /T , and T dependence of αxy /T . Here, we assume that the
energies for αxy /T . Among many nodal lines, we look into direction of the magnetization is along the [001] axis. Regard-
the crossing between the same spin bands. It should be noted ing the atomic positions of Fe atoms, there are two types of
that the effect of SOC on the crossing between the opposite sites, Fe I and Fe II. For the former, Fe atoms are surrounded
spin bands is usually weak when the exchange splitting is by the other eight Fe atoms, forming a cube. For the latter,
sufficiently large. Thus, the Berry curvature is expected to be Fe atoms are surrounded by the other four Fe atoms and four
large along the nodal lines made from the parallel spins. In Al atoms, forming a tetrahedron. The obtained total magnetic
the following, we examine the two nodal lines formed by the moment is 5.93μB /f.u.; the local magnetic moments of Fe I,
three bands indicated in Fig. 5(a). Fe II, and Al are 2.5μB , 1.9μB , and −0.3μB /atom, respec-
In Figs. 6(a) and 6(c), we show the nodal line formed by tively. These results agree well with the previous experimental
bands 1 and 2 in Fig. 5(a). From the plot of DNL in Fig. 6(c), and theoretical results [75,76].

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300 0

200

cm )
-1
100 -0.5
E (meV)

3 -1
0

(10
-100 -1

xy
-200

-300 -1.5
W L X W -200 -150 -100 -50 0
E (meV)

30K
(10 AK m )
-1

2 50K
100K
-2

0
-2

DOS (arb. units)

-2
xy/T

-4 0.3
-150 -100 -50 0
E (meV)
2
-132 (meV)
(10 AK m )
-1

-82 (meV)
-52 (meV)
-2

0 0 (meV)
0
-2

-150 -100 -50 0

-2 E (meV)
xy/T

FIG. 8. (a) Nodal line network of Fe3 Al. The color bar corre-
-4 sponds to the energy range from −200 to 0 meV. The gray part
50 100 500 denotes that the energy is outside of the range of the color bar.
T (K) (b) Density of states projected onto the nodal lines. The denoted
peaks 1, 2, and 3 show EVHS in DNL . Solid upward (downward) trian-
FIG. 7. (a) Band structure of FeAl 3. Pink and cyan lines corre- gles show the maximum (minimum) in αxy /T denoted in Fig. 7(c).
spond to the majority and minority spin bands computed without
SOC. Dashed lines show the bands calculated including SOC. The
denoted minority bands 1, 2, and 3 make the nodal lines. (b) Energy Figures 8(a) and 8(b) show the nodal lines and DNL . The
dependence of σxy at 0 K. (c) μ dependence of αxy /T . Solid, dotted, nodal lines have a complex structure, which are mainly lo-
and dash-dotted lines are the results for T = 30, 50, and 100 K, cated near the high-symmetry lines such as the -X and -L
respectively. The denoted number and superscripts identify the peaks lines. There are two peaks at −68 and −129 meV in DNL
and maximum or minimum in αxy /T at which the Mott relation is (peak 1 and peak 2). Peak 1 (2) originates from the nodal
violated, respectively. Each value of energies is tabulated in Table IV. line around the X (L) point. Especially, the Berry curvature is
(d) T dependence of αxy /T . Lines with open triangles, open cir- large around the L point, which is consistent with the previous
cles, open squares, and solid triangles correspond to the results for results in Ref. [20].
μ = −132, −82, −52, and +0 meV, respectively. In Table IV, we compare EVHS in DNL and EIP estimated by
the energies at which αxy /T shows a significant enhancement
and the Mott relation is violated. We see that there is a clear
While σxy is just −285 −1 cm−1 and its absolute value
one-to-one correspondence between EVHS and EIP . This result
is much smaller than those of Co2 MnGa and Co3 Sn2 S2 ,
indicates again that the divergence in DNL generally provides
σxy reaches ∼ − 1000−1 cm−1 when μ ∼ −150 meV [see
Fig. 7(b)]. Since the μ dependence of σxy is so drastic, we
expect that the absolute value of αxy is large. Indeed, Figs. 7(c) TABLE IV. One-to-one correspondence between the peaks in
and 7(d) show that while αxy /T does not sensitively depend on DNL and EIP in Fe3 Al. EIP is estimated as an average of energy taking
+(−)
T for μ ∼ 0, αxy /T is dramatically enhanced, and the Mott re- the maximum and minimum of αxy /T . αxy /T denotes the energy
lation breaks down for μ = −52, −82, −132, and −144 meV. at which αxy /T takes its maximum (minimum) and deviates from the
If we look at the low-energy band structure in Fig. 7(a), Mott relation.
we see that there are many band crossings. Among them, + −
as in the case of Co2 MnGa, let us first focus on the nodal Peak DNL (meV) EIP (meV) αxy /T (meV) αxy /T (meV)
lines formed by the same spin bands. More specifically, we 1 −68 −67 −82 −52
focus on bands 1, 2, and 3 and nodal lines formed by these 2 −129 −133 −144 −122
bands.

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SUSUMU MINAMI et al. PHYSICAL REVIEW B 102, 205128 (2020)

useful information to search for the energy at which αxy /T is stationary points in the nodal lines or singularities in DNL
dramatically enhanced. provide a useful guide to design magnetic materials with a
large ANE.
IV. CONCLUSION
In summary, to investigate the origin of the enhancement ACKNOWLEDGMENTS
of the transverse TE conductivity α in ferromagnets, we This work was supported by CREST (Grants No. JP-
performed a systematic analysis for Co3 Sn2 S2 , Co2 MnGa, MJCR18T3, No. JPMJCR15Q5), by JSPS Grants-in-Aid
and Fe3 Al, for which a large ANE was recently discovered. for Scientific Research on Innovative Areas (Grants No.
α is directly related to the sum of the Berry curvature of JP18H04481 and No. JP19H05825), by Grants-in-Aid for Sci-
the bands near the Fermi level. The intensity of the Berry entific Research (Grants No. JP16H06345, No. JP16K04875,
curvature takes a large value along the nodal line, which No. JP19H00650, No. JP20K14390, No. JP20K22479) from
is gapless in the nonrelativistic calculation. Thus, the DOS JSPS, and by MEXT as a social and scientific priority issue
projected onto the nodal line DNL gives useful information (Creation of new functional devices and high-performance
to enhance αi j . Since the nodal lines are one-dimensional materials to support next-generation industries) to be tack-
objects, the stationary points in the nodal line make sharp led by using post-K computers (Projects No. hp180206 and
Van Hove singularities in DNL . When the chemical potential No. hp190169). The computations in this research were per-
is close to these singularities, αi j is dramatically enhanced. formed using the supercomputers at the ISSP and the Fujitsu
In this situation, the Mott relation breaks down, and αi j /T PRIMERGY CX400M1/CX2550M5 (Oakbridge-CX) in the
shows a peculiar temperature dependence. We conclude that Information Technology Center, The University of Tokyo.

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